methyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate

C23H26ClN3O4 — CID 46935410

IUPACmethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(O)CN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C23H26ClN3O4/c1-30-23(29)21-13-18(28)15-26(21)11-4-12-31-22-19-5-2-3-6-20(19)27(25-22)14-16-7-9-17(24)10-8-16/h2-3,5-10,18,21,28H,4,11-15H2,1H3/t18?,21-/m0/s1
InChIKeyWNTYVXCLSQOTPX-ZYZRXSCRSA-N
MW443.93 g/mol
LogP3.12
Rot. Bonds8

About methyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 46935410) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is methyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID46935410
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Namemethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(O)CN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C23H26ClN3O4/c1-30-23(29)21-13-18(28)15-26(21)11-4-12-31-22-19-5-2-3-6-20(19)27(25-22)14-16-7-9-17(24)10-8-16/h2-3,5-10,18,21,28H,4,11-15H2,1H3/t18?,21-/m0/s1
InChIKeyWNTYVXCLSQOTPX-ZYZRXSCRSA-N
XLogP3.12
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate (CID 46935410) is methyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(O)CN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of methyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is WNTYVXCLSQOTPX-ZYZRXSCRSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-30-23(29)21-13-18(28)15-26(21)11-4-12-31-22-19-5-2-3-6-20(19)27(25-22)14-16-7-9-17(24)10-8-16/h2-3,5-10,18,21,28H,4,11-15H2,1H3/t18?,21-/m0/s1.
What are the key properties of methyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 443.93 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 46935410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).